10-[10-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9-(5-methylcyclohexa-1,3-dien-1-yl)-9-phenylfluoren-2-yl]ethenyl]anthracen-9-yl]phenothiazine

C63H48N2S — CID 89071688

IUPAC10-[10-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9-(5-methylcyclohexa-1,3-dien-1-yl)-9-phenylfluoren-2-yl]ethenyl]anthracen-9-yl]phenothiazine
SMILESCC1C=CC=C(C2(c3ccccc3)c3cc(/C=C/c4c5ccccc5c(N5c6ccccc6Sc6ccccc65)c5ccccc45)ccc3-c3ccc(N4CCCc5ccccc54)cc32)C1
InChIInChI=1S/C63H48N2S/c1-42-17-15-22-46(39-42)63(45-20-3-2-4-21-45)55-40-43(33-36-51(55)52-37-34-47(41-56(52)63)64-38-16-19-44-18-5-10-27-57(44)64)32-35-50-48-23-6-8-25-53(48)62(54-26-9-7-24-49(50)54)65-58-28-11-13-30-60(58)66-61-31-14-12-29-59(61)65/h2-15,17-18,20-37,40-42H,16,19,38-39H2,1H3/b35-32+
InChIKeyZOOLHWPQMZZWLQ-LVYIWIAJSA-N
MW865.16 g/mol
LogP17.02
Rot. Bonds6

About 10-[10-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9-(5-methylcyclohexa-1,3-dien-1-yl)-9-phenylfluoren-2-yl]ethenyl]anthracen-9-yl]phenothiazine

10-[10-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9-(5-methylcyclohexa-1,3-dien-1-yl)-9-phenylfluoren-2-yl]ethenyl]anthracen-9-yl]phenothiazine (PubChem CID 89071688) has the molecular formula C63H48N2S and a molecular weight of 865.16 g/mol. Its IUPAC name is 10-[10-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9-(5-methylcyclohexa-1,3-dien-1-yl)-9-phenylfluoren-2-yl]ethenyl]anthracen-9-yl]phenothiazine.

Molecular Properties

Compound Name10-[10-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9-(5-methylcyclohexa-1,3-dien-1-yl)-9-phenylfluoren-2-yl]ethenyl]anthracen-9-yl]phenothiazine
PubChem CID89071688
Molecular FormulaC63H48N2S
Molecular Weight865.16 g/mol
Exact Mass864.35
IUPAC Name10-[10-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9-(5-methylcyclohexa-1,3-dien-1-yl)-9-phenylfluoren-2-yl]ethenyl]anthracen-9-yl]phenothiazine
SMILESCC1C=CC=C(C2(c3ccccc3)c3cc(/C=C/c4c5ccccc5c(N5c6ccccc6Sc6ccccc65)c5ccccc45)ccc3-c3ccc(N4CCCc5ccccc54)cc32)C1
InChIInChI=1S/C63H48N2S/c1-42-17-15-22-46(39-42)63(45-20-3-2-4-21-45)55-40-43(33-36-51(55)52-37-34-47(41-56(52)63)64-38-16-19-44-18-5-10-27-57(44)64)32-35-50-48-23-6-8-25-53(48)62(54-26-9-7-24-49(50)54)65-58-28-11-13-30-60(58)66-61-31-14-12-29-59(61)65/h2-15,17-18,20-37,40-42H,16,19,38-39H2,1H3/b35-32+
InChIKeyZOOLHWPQMZZWLQ-LVYIWIAJSA-N
XLogP17.02
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.16
LogP ≤ 517.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[10-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9-(5-methylcyclohexa-1,3-dien-1-yl)-9-phenylfluoren-2-yl]ethenyl]anthracen-9-yl]phenothiazine?
The IUPAC name of 10-[10-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9-(5-methylcyclohexa-1,3-dien-1-yl)-9-phenylfluoren-2-yl]ethenyl]anthracen-9-yl]phenothiazine (CID 89071688) is 10-[10-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9-(5-methylcyclohexa-1,3-dien-1-yl)-9-phenylfluoren-2-yl]ethenyl]anthracen-9-yl]phenothiazine.
What is the SMILES notation for 10-[10-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9-(5-methylcyclohexa-1,3-dien-1-yl)-9-phenylfluoren-2-yl]ethenyl]anthracen-9-yl]phenothiazine?
The canonical SMILES for 10-[10-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9-(5-methylcyclohexa-1,3-dien-1-yl)-9-phenylfluoren-2-yl]ethenyl]anthracen-9-yl]phenothiazine is CC1C=CC=C(C2(c3ccccc3)c3cc(/C=C/c4c5ccccc5c(N5c6ccccc6Sc6ccccc65)c5ccccc45)ccc3-c3ccc(N4CCCc5ccccc54)cc32)C1.
What is the InChIKey of 10-[10-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9-(5-methylcyclohexa-1,3-dien-1-yl)-9-phenylfluoren-2-yl]ethenyl]anthracen-9-yl]phenothiazine?
The InChIKey is ZOOLHWPQMZZWLQ-LVYIWIAJSA-N. The full InChI is InChI=1S/C63H48N2S/c1-42-17-15-22-46(39-42)63(45-20-3-2-4-21-45)55-40-43(33-36-51(55)52-37-34-47(41-56(52)63)64-38-16-19-44-18-5-10-27-57(44)64)32-35-50-48-23-6-8-25-53(48)62(54-26-9-7-24-49(50)54)65-58-28-11-13-30-60(58)66-61-31-14-12-29-59(61)65/h2-15,17-18,20-37,40-42H,16,19,38-39H2,1H3/b35-32+.
What are the key properties of 10-[10-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9-(5-methylcyclohexa-1,3-dien-1-yl)-9-phenylfluoren-2-yl]ethenyl]anthracen-9-yl]phenothiazine?
10-[10-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9-(5-methylcyclohexa-1,3-dien-1-yl)-9-phenylfluoren-2-yl]ethenyl]anthracen-9-yl]phenothiazine has a molecular weight of 865.16 g/mol, XLogP of 17.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[10-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9-(5-methylcyclohexa-1,3-dien-1-yl)-9-phenylfluoren-2-yl]ethenyl]anthracen-9-yl]phenothiazine is sourced from PubChem (CID 89071688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).